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January 28, 2026
C7H9NO
Datos Químicos de C7H9NO
ID
114567
Molecular Scaffold
gJq@@eKEcUUE@@
Molecular Formula
C7H9NO
Elemental Composition %
C: 38.8888888888889%
H: 50%
O: 5.55555555555556%
N: 5.55555555555556%
Weight
123.154
Programa de Cálculo
G16
SMILES
CC[C@@H]1[C@]2(C#N)O[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9NO/c1-2-5-3-6-7(5,4-8)9-6/h5-6H,2-3H2,1H3/t5-,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FENSDWHMBSSBFC-VQVTYTSYSA-N